2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C20H20ClNO5S3 — CID 143924227

IUPAC2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCC(C)c1sc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1Cl
InChIInChI=1S/C20H20ClNO5S3/c1-3-11(2)20-14(21)8-18(29-20)30(26,27)22-15-9-16(28-10-17(23)24)19(25)13-7-5-4-6-12(13)15/h4-9,11,22,25H,3,10H2,1-2H3,(H,23,24)
InChIKeyHCNMCYSQDJVJCH-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.75
Rot. Bonds8

About 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 143924227) has the molecular formula C20H20ClNO5S3 and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID143924227
Molecular FormulaC20H20ClNO5S3
Molecular Weight486.04 g/mol
Exact Mass485.02
IUPAC Name2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESCCC(C)c1sc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1Cl
InChIInChI=1S/C20H20ClNO5S3/c1-3-11(2)20-14(21)8-18(29-20)30(26,27)22-15-9-16(28-10-17(23)24)19(25)13-7-5-4-6-12(13)15/h4-9,11,22,25H,3,10H2,1-2H3,(H,23,24)
InChIKeyHCNMCYSQDJVJCH-UHFFFAOYSA-N
XLogP5.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90348657
N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
2-[1-hydroxy-4-(sulfanylamino)naphthalen-2-yl]sulfanylacetic acid
CID 90348656
5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
CID 58565677
2-[1-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2956660
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid
CID 90231632

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 143924227) is 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is CCC(C)c1sc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1Cl.
What is the InChIKey of 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is HCNMCYSQDJVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5S3/c1-3-11(2)20-14(21)8-18(29-20)30(26,27)22-15-9-16(28-10-17(23)24)19(25)13-7-5-4-6-12(13)15/h4-9,11,22,25H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 486.04 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 143924227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).